2,4,4-トリメチル-2-オキサゾリン

4,5-Dihydro-2,4,4-trimethyloxazole

HCID 74496CAS 1772-43-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1=NC(C)(C)CO1
InChIKey: HZRZMHNRCSIQFT-UHFFFAOYSA-N
分子式: C6H11NO
平均分子量: 113.16 g/mol
単同位体質量: 113.08406397

名称と識別子

優先名称: 4,5-Dihydro-2,4,4-trimethyloxazole
IUPAC: 2,4,4-trimethyl-5H-1,3-oxazole
現地名: 2,4,4-トリメチル-2-オキサゾリン
英語名: 2,4,4-Trimethyl-2-oxazoline
分子式: C6H11NO
分子量: 113.16

名称と別名

2,4,4-Trimethyl-2-oxazolineOXAZOLE, 4,5-DIHYDRO-2,4,4-TRIMETHYL-4,5-Dihydro-2,4,4-trimethyloxazoleEINECS 217-201-6DTXSID10170268NSC 107049RefChem:507732DTXCID9092759217-201-61772-43-62,4,4-Trimethyl-4,5-dihydrooxazole2,4,4-trimethyl-5H-1,3-oxazole

名称をさらに表示

2,4,4-トリメチル-2-オキサゾリン2-メチル-4,4-ジメチル-2-オキサゾリン4,5-ジヒドロ-2,4,4-トリメチルオキサゾール2,4,4-トリメチル-4,5-ジヒドロオキサゾール2,4,4-トリメチル-2-オキサゾリン, 99%2,4,4-トリメチル-4,5-ジヒドロ-1,3-オキサゾールTrimethyloxazoline2,4,4-trimethyl oxazoline2,4,4-Trimethyl-2-oxazole2,4,4-TRIMETHYL-2-OXAZOLINE 99%2,4,4-Trimethyl-2-oxazoline,99%2-Methyl-4,4-dimethyl-2-oxazoline

2,4,4-trimethyloxazolineMFCD000053012,4,4-trimethyl-1,3-oxazolineSCHEMBL4284172,4,4-trimethyl-5H-oxazole2,4,4-Trimethyl-4,5-dihydro-1,3-oxazole2,4,4,-trimethyl-2-oxazolineCS-0204303

データベース識別子

CAS: 1772-43-6
PubChem CID: 74496
DTXSID: DTXSID10170268
EC Number: 217-201-6
Nikkaji: J1.779E

物性

構造計算による物性

XLogP: 0.4
極性表面積: 21.6 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 126

物理化学的性質

融点: 113.5 °C · 113.5°C
沸点: 112 · 112-113 °C(lit.)
比重(密度): 0.887 g/mL · 0.887 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.4213(lit.)
闪点: 55 °F · 55 °F
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 5.9 · 5.90±0.70(Predicted)
外見: clear liquid
色: Colorless to Almost colorless
BRN: 107665 · 107665
InChI: 1S/C6H11NO/c1-5-7-6(2,3)4-8-5/h4H2,1-3H3
InChIKey: HZRZMHNRCSIQFT-UHFFFAOYSA-N
SMILES: CC1=NC(C)(C)CO1
CAS データベース: 1772 · 1772-43-6(CAS DataBase Reference)

化学的性質

化学的特性CLEAR COLOURLESS LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information2,4,4-Trimethyl-2-oxazoline: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

法規制情報

Regulatory Information2,4,4-Trimethyl-2-oxazoline: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
ridadr: UN 1993 3/PG 2
hs_code: 2934999090
risk_code: 11
消防法: 危-4-1-II
hazard_code: F
safety_code: 16-29-33
hazard_class: 3
packing_group: II
Hazard Classifications: Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

使用2,4,4-Trimethyl-2-oxazoline was used in the synthesis of 2,2-dimethyloxazolines of C2-elongated fatty acids.

調製方法

製造方法2,4,4-Trimethyl-2-oxazoline can be prepared by the thermal condensation (98-110 °C) of acetic acid and 2-amino-2-methyl-1-propanol in 73% yield (eq 1).